About (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (PubChem CID 145147783) has the molecular formula C24H24FN3O3S2
and a molecular weight of 485.61 g/mol. Its IUPAC name is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid |
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| PubChem CID | 145147783 |
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| Molecular Formula | C24H24FN3O3S2 |
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| Molecular Weight | 485.61 g/mol |
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| Exact Mass | 485.12 |
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| IUPAC Name | (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid |
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| SMILES | COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 |
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| InChI | InChI=1S/C24H24FN3O3S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-26-21)4-2-8-28-10-9-27(16-22(28)24(29)30)11-13-33-23-5-3-12-32-23/h3,5-7,12,14-15,22H,8-11,13,16H2,1H3,(H,29,30)/t22-/m1/s1 |
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| InChIKey | NVTFDVCDEYDKOF-JOCHJYFZSA-N |
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| XLogP | 3.66 |
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| TPSA | 65.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.61 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (CID 145147783) is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The InChIKey is NVTFDVCDEYDKOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24FN3O3S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-26-21)4-2-8-28-10-9-27(16-22(28)24(29)30)11-13-33-23-5-3-12-32-23/h3,5-7,12,14-15,22H,8-11,13,16H2,1H3,(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 145147783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).